Stacking and Registry Effects in Layered Materials: The Case of Hexagonal Boron Nitride
Abstract
The interlayer sliding energy landscape of hexagonal boron nitride (h-BN) is investigated via a van der Waals corrected density functional theory approach. It is found that the main role of the van der Waals forces is to anchor the layers at a fixed distance, whereas the electrostatic forces dictate the optimal stacking mode and the interlayer sliding energy. A nearly free-sliding path is identified, along which band gap modulations of ∼0.6eV are obtained. We propose a simple geometric model that quantifies the registry matching between the layers and captures the essence of the corrugated h-BN interlayer energy landscape. The simplicity of this phenomenological model opens the way to the modeling of complex layered structures, such as carbon and boron nitride nanotubes.
- Publication:
-
Physical Review Letters
- Pub Date:
- July 2010
- DOI:
- 10.1103/PhysRevLett.105.046801
- arXiv:
- arXiv:1002.1728
- Bibcode:
- 2010PhRvL.105d6801M
- Keywords:
-
- 73.61.Wp;
- 61.48.De;
- 68.35.Af;
- 71.15.Mb;
- Fullerenes and related materials;
- Structure of carbon nanotubes boron nanotubes and closely related graphitelike systems;
- Atomic scale friction;
- Density functional theory local density approximation gradient and other corrections;
- Condensed Matter - Materials Science
- E-Print:
- 4 Pages, 3 Figures